Putting a structure factor file into mmCIF

Structure factor files must be in mmCIF format to generate reports
from the ADIT Validation
Server. Structure factor files in binary or X-PLOR/CNS format
are currently not supported.

An mmCIF formatted structure factor file should begin with a set of
tokens (including a data block token) and continue with the structure
factors, sigma values, and test flags with no additional incorporated
text. The tokens _refln.wavelength_id and _refln.crystal_id,
entered as integers, are not strictly
necessary for validation but are required in the current mmCIF
dictionary. For descriptions and examples of specific tokens please
refer to the mmCIF
dictionary.

Data may be provided as either intensities or structure factors. For
structure factors, the tokens would include _refln.F_meas_au
_refln.F_meas_sigma_au. For intensities the tokens would include
_refln.I_meas_au and _refln.I_meas_sigma_au.

Do not include additional categories.

Spacing in the data is not important, as long as adjacent items do not
run together.

Large files should be compressed (.Z extension) prior to loading them
into ADIT.

The minimum data items required for RCSB validation and deposition
software are indicated in the example below: